Details of the Drug

General Information of Drug (ID: DMPDO49)

• Drug Name: PSILOCIN
• Synonyms: PSILOCIN; 4-Hydroxy-N,N-dimethyltryptamine; Psilocine; Psilotsin; 520-53-6; Psilocyn; 3-[2-(Dimethylamino)ethyl]-1H-indol-4-ol; 3-(2-(Dimethylamino)ethyl)indol-4-ol; UNII-CMS88KUW0G; N,N-Dimethyl-4-Hydroxytryptamine; CX-59; EINECS 208-296-5; CMS88KUW0G; BRN 0160503; CHEMBL65547; CHEBI:8613; DEA No. 7438; 3-(2-(Dimethylamino)ethyl)-1H-indol-4-ol; NCGC00247728-01; P-7800; 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-; INDOL-4-OL, 3-(2-(DIMETHYLAMINO)ETHYL)-; Indol-4-ol, 3-[2-(dimethylamino)ethyl]-; Psilocin solution; AC1L1JCI; 4-OH-DMT

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 204.27
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H16N2O
  IUPAC Name: 3-[2-(dimethylamino)ethyl]-1H-indol-4-ol
  Canonical SMILES: CN(C)CCC1=CNC2=C1C(=CC=C2)O
  InChI: InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
  InChIKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4980
  ChEBI ID: CHEBI:8613
  CAS Number: 520-53-6
  TTD ID: D08ZWM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

References

• [1] The role of lipophilicity in determining binding affinity and functional activity for 5-HT2A receptor ligands. Bioorg Med Chem. 2008 Apr 15;16(8):4661-9.